HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 27-MAY-03 1PG6 COMPND HYPOTHETICAL PROTEIN SPYM3_0169; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: HYPOTHETICAL PROTEIN SPYM18_0222; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: ALL METHIONINES MODIFIED TO SEMET SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PYOGENES; SOURCE 3 ORGANISM_TAXID: 186103; SOURCE 4 STRAIN: MGAS8232; SOURCE 5 GENE: SPS0176; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.KUZIN,I.LEE,W.EDSTROM,R.XIAO,T.ACTON,B.ROST,G.MONTELIONE,J.HUNT, AUTHOR 2 L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 6 8 HET MSE A 14 8 HET MSE A 36 8 HET MSE A 67 8 HET MSE A 73 8 HET MSE A 79 8 HET MSE A 124 8 HET MSE A 143 8 HET MSE A 169 8 HET MSE A 194 8 HET CA A 237 1 HET CA A 238 1 SITE 1 AC1 5 PRO A 90 THR A 92 ASN A 154 SER A 155 SITE 1 AC2 6 GLY A 34 MSE A 36 ASP A 172 GLU A 201 mARG.A 5 56.93 -3.54 67.44 57.76 -4.07 67.61 56.01 -1.26 67.23 56.93 -0.83 67.92 55.69 -2.75 67.19 54.64 -3.04 68.27 2 0 22.97-999 ?-999 ?-999 ? CA CA A 238 mMETA 6 55.24 -0.47 66.48 54.54 -0.95 65.95 54.76 1.57 67.67 53.80 1.00 68.19 55.45 0.96 66.45 54.83 1.56 65.19 2 0 19.67-999 ?-999 ?-999 ? CA CA A 238 mARG^A 7 55.25 2.71 68.13 56.06 3.05 67.64 54.04 4.66 68.70 54.72 5.43 68.02 54.64 3.38 69.27 55.67 3.70 70.35 2 0 20.04-999 ?-999 ?-999 ? CA CA A 238 mPHE^A 8 52.76 4.89 68.97 52.31 4.20 69.54 51.47 6.93 69.54 51.26 6.48 70.67 52.10 6.08 68.45 51.02 5.67 67.44 3 0 16.74-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 9 51.17 8.18 69.19 51.41 8.41 68.25 49.58 9.98 69.32 50.01 10.85 68.56 50.53 9.10 70.11 51.56 10.00 70.83 2 0 15.94-999 ?-999 ?-999 ? CA CA A 237 mILE^A 10 48.28 9.73 69.47 48.08 8.96 70.07 47.02 11.72 69.68 46.75 11.57 70.88 47.26 10.52 68.79 45.94 9.74 68.63 3 0 12.67-999 ?-999 ?-999 ? CA CA A 237 mASP.A 11 47.13 12.91 69.11 47.36 12.90 68.14 45.51 14.10 70.52 44.54 13.81 69.83 46.92 14.13 69.90 47.07 15.35 69.00 2 0 13.50-999 ?-999 ?-999 ? CA CA A 237 mGLN.A 12 45.41 14.41 71.81 46.28 14.65 72.25 43.46 15.78 72.60 42.24 15.88 72.69 44.11 14.40 72.49 44.26 13.85 73.91 2 0 14.76-999 ?-999 ?-999 ? CA CA A 237 mASN.A 13 44.27 16.83 72.59 45.24 16.62 72.50 43.28 18.74 71.37 42.32 19.50 71.30 43.73 18.17 72.71 44.76 19.11 73.33 2 0 15.93-999 ?-999 ?-999 ? CA CA A 237 mMETA 14 43.98 18.37 70.30 44.73 17.74 70.48 42.31 18.30 68.47 42.06 17.09 68.58 43.62 18.88 68.99 44.76 18.63 68.01 2 0 13.07-999 ?-999 ?-999 ? CA CA A 237 mGLN.A 15 41.47 19.17 67.94 41.80 20.11 67.97 40.43 17.90 66.16 39.73 16.91 65.94 40.18 18.79 67.38 39.43 20.06 66.98 2 0 11.18-999 ?-999 ?-999 ? CA CA A 237 mPHE.A 16 41.43 18.28 65.38 41.87 19.12 65.69 43.24 17.06 64.53 44.20 17.82 64.45 41.83 17.53 64.17 41.83 18.48 62.97 3 0 8.15-999 ?-999 ?-999 ? CA CA A 237 mPRO.A 17 43.35 15.80 64.94 42.48 15.31 64.95 45.70 14.90 64.35 45.47 14.72 63.15 44.60 15.17 65.36 44.13 13.87 66.00 3 0 8.85-999 ?-999 ?-999 ? CA CA A 237 mLEU.A 18 46.90 14.87 64.90 46.89 15.10 65.88 48.51 13.32 64.97 48.18 13.21 66.16 48.11 14.55 64.17 49.13 15.67 64.37 3 0 10.25-999 ?-999 ?-999 ? CA CA A 237 mVAL^A 19 49.17 12.36 64.34 49.33 12.52 63.36 51.13 11.13 64.97 51.69 11.12 63.87 49.61 11.19 65.07 48.99 9.87 64.52 3 0 11.68-999 ?-999 ?-999 ? CA CA A 237 mGLU^A 20 51.79 11.13 66.12 51.20 11.19 66.93 53.59 9.60 66.37 53.08 8.94 67.28 53.24 11.06 66.18 53.78 11.88 67.36 2 0 13.63-999 ?-999 ?-999 ? CA CA A 238 mILE^A 21 54.46 9.09 65.51 54.82 9.76 64.85 56.35 7.50 65.79 57.18 8.14 65.15 54.86 7.69 65.54 54.49 7.00 64.21 3 0 14.66-999 ?-999 ?-999 ? CA CA A 238 mASP^A 22 56.68 6.62 66.73 55.90 6.20 67.19 58.38 4.93 66.49 57.67 3.96 66.78 58.07 6.31 67.04 58.33 6.32 68.55 2 0 17.49-999 ?-999 ?-999 ? CA CA A 238 mLEU^A 23 59.42 4.85 65.67 59.89 5.73 65.52 61.21 3.17 65.56 62.15 3.96 65.57 59.84 3.59 65.07 59.89 3.73 63.54 3 0 18.31-999 ?-999 ?-999 ? CA CA A 238 mGLU.A 24 61.32 1.92 65.98 60.47 1.39 65.95 63.40 0.99 65.22 62.88 0.99 64.11 62.59 1.38 66.45 62.37 0.15 67.33 2 0 21.85-999 ?-999 ?-999 ? CA CA A 238 mHIS.A 25 64.67 0.66 65.43 64.97 0.71 66.38 64.88 -0.90 63.58 64.43 -1.87 64.19 65.52 0.26 64.32 66.90 -0.16 64.84 3 0 23.00-999 ?-999 ?-999 ? CA CA A 238 mGLY.A 26 64.84 -0.80 62.25 65.23 0.04 61.87 62.74 -1.85 61.42 62.12 -2.67 60.74 64.25 -1.85 61.44-999.99-999.99-999.99 1 0 22.53-999 ?-999 ?-999 ? CA CA A 238 mGLY.A 27 62.13 -0.93 62.16 62.73 -0.32 62.67 60.08 -0.16 60.99 60.72 0.70 60.37 60.67 -0.85 62.20-999.99-999.99-999.99 1 0 20.29-999 ?-999 ?-999 ? CA CA A 238 mSER^A 28 58.85 -0.52 60.64 58.44 -1.22 61.21 56.70 0.25 59.72 56.13 -0.31 60.66 58.19 0.09 59.49 58.40 -0.77 58.24 2 0 17.43-999 ?-999 ?-999 ? CA CA A 238 mVAL^A 29 56.07 1.02 58.84 56.65 1.42 58.13 54.07 1.62 57.59 54.69 2.36 56.82 54.64 1.25 58.94 54.33 2.38 59.95 3 0 15.22-999 ?-999 ?-999 ? CA CA A 238 mTYR^A 30 52.89 1.08 57.30 52.53 0.47 58.01 51.40 2.65 56.35 50.85 2.81 57.44 52.19 1.38 56.06 51.19 0.27 55.70 3 0 14.00-999 ?-999 ?-999 ? CA CA A 238 mLEU^A 31 51.33 3.56 55.38 51.81 3.31 54.53 49.83 5.29 54.37 50.19 5.01 53.22 50.60 4.80 55.58 51.54 5.91 56.04 3 0 10.63-999 ?-999 ?-999 ? CA CA A 238 mGLN^A 32 48.75 6.00 54.65 48.58 6.10 55.63 48.78 7.49 52.76 49.51 8.34 53.28 47.90 6.60 53.63 46.82 7.43 54.32 2 0 9.38-999 ?-999 ?-999 ? CA CA A 238 mGLN.A 33 48.74 7.29 51.45 48.11 6.57 51.15 49.37 9.57 50.85 48.24 10.05 50.95 49.56 8.09 50.56 49.22 7.82 49.10 2 0 7.84-999 ?-999 ?-999 ? CA CA A 238 mGLY.A 34 50.48 10.29 50.99 51.33 9.77 50.90 50.17 12.14 52.68 50.14 13.33 52.96 50.43 11.71 51.25-999.99-999.99-999.99 1 0 -4.17-999 ?-999 ?-999 ? CA CA A 238s mSER.A 35 50.00 11.20 53.61 50.10 10.26 53.28 50.91 12.03 55.81 50.75 12.55 56.92 49.71 11.56 55.00 49.01 10.41 55.73 2 0 4.49-999 ?-999 ?-999 ? CA CA A 238 mMETA 36 52.11 11.88 55.27 52.11 11.46 54.36 53.33 13.82 56.24 53.04 14.60 55.35 53.31 12.31 55.99 54.55 11.92 55.17 2 0 -4.16-999 ?-999 ?-999 ? CA CA A 238s mVAL.A 37 53.67 14.25 57.45 53.85 13.52 58.11 55.24 16.00 57.90 55.73 17.01 57.38 53.76 15.68 57.75 53.03 16.04 59.06 3 0 4.93-999 ?-999 ?-999 ? CA CA A 238 mTYR.A 38 55.96 15.12 58.60 55.42 14.37 58.98 57.97 13.98 59.35 57.25 13.12 59.85 57.39 15.27 58.78 57.72 16.46 59.70 3 0 7.82-999 ?-999 ?-999 ? CA CA A 238 mHIS.A 39 59.29 13.84 59.24 59.76 14.60 58.80 61.43 12.90 59.94 61.99 13.80 59.31 59.94 12.64 59.74 59.74 11.49 58.75 3 0 10.65-999 ?-999 ?-999 ? CA CA A 238 mTHR.A 40 62.06 12.14 60.82 61.48 11.46 61.27 64.28 11.81 59.87 63.78 11.03 59.06 63.48 12.31 61.07 63.92 11.55 62.34 2 0 14.27-999 ?-999 ?-999 ? CA CA A 238 mGLU.A 41 65.51 12.28 59.76 65.78 12.90 60.50 66.57 10.42 58.44 66.64 9.96 57.30 66.39 11.92 58.65 67.76 12.58 58.85 2 0 15.81-999 ?-999 ?-999 ? CA CA A 238 mASN.A 42 66.64 9.66 59.52 66.56 10.15 60.39 65.59 7.44 59.01 65.58 6.21 59.02 66.84 8.21 59.41 67.39 7.65 60.72 2 0 17.58-999 ?-999 ?-999 ? CA CA A 238 mVAL^A 43 64.53 8.17 58.65 64.67 9.16 58.69 63.11 7.74 56.72 63.08 8.88 56.24 63.29 7.54 58.22 62.06 8.13 58.95 3 0 14.56-999 ?-999 ?-999 ? CA CA A 238 mTHR^A 44 63.02 6.65 55.98 63.06 5.79 56.50 61.47 6.27 54.08 60.91 5.31 54.61 62.86 6.71 54.53 63.91 5.83 53.83 2 0 13.87-999 ?-999 ?-999 ? CA CA A 238 mLEU^A 45 60.93 6.98 53.10 61.50 7.73 52.78 59.75 5.92 51.25 60.31 6.43 50.29 59.61 6.68 52.56 58.83 7.97 52.33 3 0 11.44-999 ?-999 ?-999 ? CA CA A 238 mASN^A 46 59.23 4.69 51.22 58.80 4.40 52.08 57.92 3.64 49.40 56.93 3.50 50.12 59.30 3.87 50.02 59.94 2.52 50.35 2 0 13.83-999 ?-999 ?-999 ? CA CA A 238 mTHR.A 47 57.87 3.62 48.08 58.76 3.76 47.63 56.86 2.33 46.28 57.99 1.85 46.12 56.63 3.40 47.35 56.14 4.68 46.65 2 0 13.92-999 ?-999 ?-999 ? CA CA A 238 mLYS.A 48 55.81 1.96 45.56 54.96 2.42 45.79 56.47 1.56 43.21 56.67 0.85 42.23 55.95 0.95 44.51 54.62 0.25 44.24 2 0 17.10-999 ?-999 ?-999 ? CA CA A 238 mLEU.A 49 56.67 2.87 43.21 56.46 3.33 44.07 58.63 3.93 42.18 59.10 4.94 41.65 57.16 3.57 42.02 56.34 4.83 41.76 3 0 16.92-999 ?-999 ?-999 ? CA CA A 238 mASN.A 50 59.36 3.09 42.92 58.84 2.32 43.28 61.56 3.07 41.87 61.04 2.53 40.89 60.78 3.30 43.15 61.26 2.33 44.23 2 0 17.88-999 ?-999 ?-999 ? CA CA A 238 mGLY.A 55 59.33 7.51 33.19 60.22 7.29 33.59 57.14 6.62 32.51 57.24 5.70 33.32 58.04 7.83 32.61-999.99-999.99-999.99 1 0 22.71-999 ?-999 ?-999 ? CA CA A 238 mLEU.A 56 56.26 6.61 31.51 56.28 7.43 30.93 56.21 4.28 31.00 57.32 4.41 30.47 55.35 5.49 31.32 54.39 5.77 30.17 3 0 24.17-999 ?-999 ?-999 ? CA CA A 238 mGLY.A 57 55.71 3.09 31.32 54.81 3.10 31.74 56.78 1.14 32.32 57.60 1.57 33.13 56.47 1.89 31.04-999.99-999.99-999.99 1 0 26.22-999 ?-999 ?-999 ? CA CA A 238 mLYS.A 58 56.11 0.01 32.49 55.48 -0.21 31.74 56.00 -0.13 34.98 56.39 -0.60 36.05 56.29 -0.83 33.66 57.69 -1.45 33.66 2 0 25.61-999 ?-999 ?-999 ? CA CA A 238 mLEU~A 59 55.33 1.02 34.90 55.17 1.34 33.96 53.48 1.15 36.01 52.71 1.14 36.97 54.88 1.73 36.09 54.85 3.25 35.88 3 0 21.94-999 ?-999 ?-999 ? CA CA A 238 mVAL~A 60 53.20 0.67 34.80 53.94 0.81 34.15 52.17 -1.38 35.05 51.22 -2.07 35.42 51.96 0.00 34.44 51.84 -0.13 32.90 3 0 24.09-999 ?-999 ?-999 ? CA CA A 238 mGLY~A 61 53.44 -1.75 35.15 54.11 -1.10 34.79 53.73 -2.88 37.24 53.45 -3.84 37.96 53.80 -3.03 35.73-999.99-999.99-999.99 1 0 25.26-999 ?-999 ?-999 ? CA CA A 238 mALA~A 62 53.97 -1.66 37.71 54.20 -0.98 37.02 52.45 -1.53 39.56 52.14 -2.21 40.54 53.91 -1.37 39.14 54.38 0.05 39.41 2 0 21.76-999 ?-999 ?-999 ? CA CA A 238 mILE~A 63 51.56 -0.90 38.80 51.96 -0.38 38.04 49.65 -2.39 38.80 48.83 -2.93 39.54 50.13 -0.97 39.06 49.34 -0.02 38.14 3 0 21.48-999 ?-999 ?-999 ? CA CA A 238 mGLY~A 64 50.18 -2.99 37.74 50.85 -2.45 37.23 50.02 -5.39 38.44 49.15 -6.23 38.68 49.80 -4.34 37.37-999.99-999.99-999.99 1 0 25.17-999 ?-999 ?-999 ? CA CA A 238 mARG~A 65 51.17 -5.36 39.09 51.79 -4.62 38.81 50.67 -6.13 41.41 50.39 -7.10 42.12 51.49 -6.33 40.13 52.98 -6.30 40.46 2 0 25.10-999 ?-999 ?-999 ? CA CA A 238 mSER~A 66 50.30 -4.89 41.70 50.59 -4.20 41.04 48.09 -5.10 42.78 47.50 -5.57 43.74 49.53 -4.61 42.90 49.53 -3.10 43.20 2 0 22.36-999 ?-999 ?-999 ? CA CA A 238 mMETA 67 47.54 -5.00 41.57 48.14 -4.61 40.87 45.97 -6.92 41.57 44.89 -7.35 41.98 46.17 -5.43 41.31 45.79 -5.10 39.86 2 0 24.40-999 ?-999 ?-999 ? CA CA A 238 mVAL~A 68 47.02 -7.71 41.33 47.83 -7.23 41.00 47.41 -9.52 42.95 46.96 -10.52 43.52 46.94 -9.15 41.54 47.79 -9.92 40.51 3 0 27.35-999 ?-999 ?-999 ? CA CA A 238 mSER~A 69 48.33 -8.73 43.50 48.61 -7.96 42.93 47.84 -8.51 45.89 47.96 -8.84 47.07 48.84 -8.99 44.84 50.18 -8.28 45.04 2 0 25.67-999 ?-999 ?-999 ? CA CA A 238 mGLY~A 70 46.86 -7.73 45.44 46.88 -7.54 44.46 46.35 -6.00 47.12 45.73 -5.59 48.10 45.86 -7.22 46.35-999.99-999.99-999.99 1 0 23.47-999 ?-999 ?-999 ? CA CA A 237 mGLU.A 71 47.46 -5.43 46.68 47.86 -5.88 45.88 47.43 -2.98 46.78 46.79 -2.99 45.73 48.04 -4.26 47.33 49.55 -4.24 47.13 2 0 20.59-999 ?-999 ?-999 ? CA CA A 238 mSER.A 72 47.64 -1.88 47.49 48.19 -2.01 48.31 48.21 0.36 46.64 49.27 0.44 47.27 47.11 -0.59 47.06 46.30 0.05 48.20 2 0 17.50-999 ?-999 ?-999 ? CA CA A 238 mMETA 73 47.97 1.09 45.55 47.08 0.91 45.13 48.87 3.33 45.87 49.73 4.20 45.74 48.93 2.05 45.05 48.64 2.37 43.58 2 0 15.67-999 ?-999 ?-999 ? CA CA A 238 mPHE.A 74 47.86 3.44 46.72 47.24 2.65 46.74 48.16 4.42 48.99 47.76 5.15 49.90 47.69 4.63 47.55 46.23 5.07 47.53 3 0 12.61-999 ?-999 ?-999 ? CA CA A 238 mILE^A 75 49.01 3.42 49.17 49.22 2.90 48.34 51.09 3.05 50.32 51.61 2.33 49.47 49.58 3.12 50.47 49.06 1.77 51.03 3 0 12.49-999 ?-999 ?-999 ? CA CA A 238 mTHR^A 76 51.80 3.82 51.14 51.25 4.38 51.76 53.79 3.25 52.39 53.03 2.98 53.32 53.25 3.84 51.10 53.79 5.28 50.92 2 0 11.52-999 ?-999 ?-999 ? CA CA A 238 mGLN^A 77 55.09 3.04 52.46 55.61 3.30 51.65 56.90 3.24 54.11 57.77 3.58 53.30 55.67 2.48 53.67 56.01 1.00 53.44 2 0 13.17-999 ?-999 ?-999 ? CA CA A 238 mALA^A 78 56.97 3.53 55.40 56.19 3.20 55.94 58.97 3.28 56.75 58.46 2.47 57.54 58.09 4.25 55.98 57.58 5.34 56.91 2 0 12.78-999 ?-999 ?-999 ? CA CA A 238 mMETA 79 60.27 3.33 56.50 60.53 4.01 55.82 62.19 3.29 58.02 62.58 4.38 57.63 61.23 2.46 57.18 62.02 1.62 56.17 2 0 16.20-999 ?-999 ?-999 ? CA CA A 238 mSER^A 80 62.58 2.75 59.17 62.20 1.84 59.36 64.83 2.74 60.24 64.88 1.52 60.42 63.49 3.45 60.07 62.83 3.63 61.44 2 0 17.80-999 ?-999 ?-999 ? CA CA A 238 mASN.A 81 65.90 3.52 60.17 65.69 4.48 59.99 67.71 3.59 61.67 68.28 4.68 61.73 67.26 3.01 60.34 68.15 3.51 59.20 2 0 20.80-999 ?-999 ?-999 ? CA CA A 238 mGLY.A 82 67.44 2.85 62.75 67.00 1.97 62.56 66.48 3.84 64.67 65.42 3.58 64.10 67.78 3.31 64.08-999.99-999.99-999.99 1 0 22.56-999 ?-999 ?-999 ? CA CA A 238 mASP.A 83 66.54 4.57 65.78 67.45 4.70 66.15 64.86 6.32 65.54 65.60 7.29 65.40 65.31 5.11 66.36 65.54 5.53 67.82 2 0 21.27-999 ?-999 ?-999 ? CA CA A 238 mGLY^A 84 63.65 6.24 64.99 63.14 5.40 65.18 61.76 7.81 64.55 61.04 7.13 65.29 63.15 7.34 64.18-999.99-999.99-999.99 1 0 17.52-999 ?-999 ?-999 ? CA CA A 238 mLYS^A 85 61.38 8.97 64.03 62.06 9.40 63.44 59.42 10.11 63.06 60.10 10.52 62.12 60.07 9.53 64.31 60.19 10.65 65.35 2 0 14.85-999 ?-999 ?-999 ? CA CA A 238 mLEU^A 86 58.09 10.11 63.04 57.65 9.70 63.84 55.99 11.07 62.41 55.53 10.57 63.44 57.37 10.69 61.92 57.27 9.71 60.74 3 0 11.18-999 ?-999 ?-999 ? CA CA A 238 mALA^A 87 55.35 11.98 61.70 55.84 12.32 60.90 53.13 12.34 60.85 53.56 12.70 59.75 54.01 12.43 62.08 54.07 13.87 62.60 2 0 9.48-999 ?-999 ?-999 ? CA CA A 238 mLEU^A 88 51.91 11.87 61.04 51.71 11.62 61.99 49.71 12.56 60.21 49.35 12.83 61.35 50.95 11.72 59.95 50.50 10.27 59.82 3 0 7.57-999 ?-999 ?-999 ? CA CA A 238 mALA.A 89 49.05 12.94 59.12 49.47 12.66 58.26 46.80 13.08 58.26 47.13 12.76 57.12 47.82 13.71 59.20 48.08 15.15 58.79 2 0 7.35-999 ?-999 ?-999 ? CA CA A 238 mPRO.A 90 45.57 12.86 58.74 45.45 13.12 59.70 44.18 13.26 56.79 44.33 14.47 56.98 44.51 12.27 57.91 43.34 12.13 58.89 3 0 -4.61-999 ?-999 ?-999 ? CA CA A 237s mASN.A 91 43.72 12.76 55.65 43.62 11.76 55.62 42.04 14.32 54.64 41.71 15.17 53.81 43.40 13.65 54.53 43.53 12.92 53.19 2 0 5.55-999 ?-999 ?-999 ? CA CA A 237 mTHR.A 92 41.24 13.94 55.64 41.62 13.23 56.23 39.74 15.03 57.26 40.29 14.45 58.19 39.93 14.56 55.81 38.76 13.58 55.45 2 0 -3.77-999 ?-999 ?-999 ? CA CA A 237s mPRO.A 93 38.96 16.10 57.46 38.58 16.50 56.62 37.94 15.62 59.63 36.84 15.22 59.25 38.72 16.63 58.80 37.88 17.88 58.54 3 0 4.85-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 94 38.50 15.19 60.75 39.40 15.57 60.98 38.58 13.71 62.75 39.30 14.47 63.38 37.78 14.22 61.56-999.99-999.99-999.99 1 0 4.36-999 ?-999 ?-999 ? CA CA A 237 mGLN.A 95 38.44 12.42 63.03 37.83 11.93 62.40 39.93 10.59 63.70 39.86 10.17 62.54 39.11 11.79 64.15 38.09 11.34 65.20 2 0 5.68-999 ?-999 ?-999 ? CA CA A 237 mILE^A 96 40.72 10.06 64.62 40.69 10.53 65.50 41.23 7.88 65.46 41.04 8.25 66.62 41.54 8.89 64.37 43.05 9.23 64.43 3 0 6.77-999 ?-999 ?-999 ? CA CA A 237 mVAL^A 97 41.15 6.61 65.10 41.28 6.44 64.12 41.94 4.48 65.87 42.24 4.11 64.74 40.89 5.56 66.07 39.46 4.97 65.90 3 0 9.92-999 ?-999 ?-999 ? CA CA A 237 mALA^A 98 42.51 4.01 66.97 42.19 4.44 67.82 42.88 1.65 67.31 42.19 1.58 68.32 43.53 2.97 66.92 44.67 3.30 67.87 2 0 12.79-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 99 43.11 0.62 66.51 43.70 0.83 65.73 43.64 -1.74 66.83 44.47 -1.84 65.92 42.54 -0.69 66.77 41.52 -1.02 65.67 3 0 15.30-999 ?-999 ?-999 ? CA CA A 237 mGLU^A 100 43.64 -2.52 67.91 42.91 -2.32 68.56 44.27 -4.79 67.26 43.13 -5.25 67.27 44.63 -3.58 68.11 44.67 -3.98 69.59 2 0 18.83-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 101 45.25 -5.31 66.53 46.13 -4.86 66.63 45.56 -7.75 66.26 46.62 -7.76 66.88 45.01 -6.46 65.67 45.63 -6.21 64.29 3 0 20.37-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 102 44.83 -8.84 66.05 43.99 -8.68 65.52 44.03 -11.05 66.55 43.66 -11.56 65.50 45.24 -10.13 66.56-999.99-999.99-999.99 1 0 24.08-999 ?-999 ?-999 ? CA CA A 237 mGLU.A 103 43.43 -11.24 67.71 43.85 -10.77 68.49 41.14 -11.38 67.06 40.18 -12.01 66.61 42.24 -12.08 67.83 41.83 -12.24 69.29 2 0 25.87-999 ?-999 ?-999 ? CA CA A 237 mLYS.A 104 41.28 -10.07 66.91 42.10 -9.69 67.34 40.97 -8.64 64.96 42.13 -8.24 65.01 40.30 -9.28 66.18 39.70 -8.20 67.08 2 0 22.56-999 ?-999 ?-999 ? CA CA A 237 mGLN.A 105 40.22 -8.56 63.87 39.30 -8.96 63.97 39.56 -7.08 62.13 38.43 -7.18 62.62 40.69 -7.96 62.63 41.03 -9.02 61.58 2 0 20.34-999 ?-999 ?-999 ? CA CA A 237 mTYR^A 106 39.86 -6.23 61.16 40.80 -6.27 60.83 38.89 -5.14 59.13 39.88 -5.45 58.48 38.85 -5.32 60.63 39.01 -3.94 61.28 3 0 17.44-999 ?-999 ?-999 ? CA CA A 237 mARG^A 107 37.78 -4.64 58.60 37.04 -4.50 59.26 37.41 -2.81 57.21 36.82 -2.28 58.16 37.65 -4.32 57.19 36.45 -5.04 56.56 2 0 16.49-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 108 37.89 -2.11 56.18 38.35 -2.66 55.49 37.37 -0.20 54.72 37.81 -0.79 53.72 37.72 -0.67 56.11 39.01 0.05 56.51 3 0 13.04-999 ?-999 ?-999 ? CA CA A 237 mASN^A 109 36.58 0.86 54.65 36.29 1.21 55.54 37.32 2.32 52.86 38.24 2.67 53.60 36.19 1.45 53.39 34.96 2.33 53.58 2 0 12.28-999 ?-999 ?-999 ? CA CA A 237 mASP.A 110 37.22 2.68 51.58 36.43 2.30 51.11 38.25 4.88 51.64 37.21 5.51 51.90 38.21 3.54 50.94 37.86 3.79 49.47 2 0 11.47-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 111 39.46 5.32 51.94 40.21 4.71 51.68 39.72 6.49 54.10 40.15 7.43 54.75 39.65 6.59 52.59-999.99-999.99-999.99 1 0 8.01-999 ?-999 ?-999 ? CA CA A 237 mALA.A 112 39.31 5.36 54.66 38.99 4.65 54.03 40.70 4.79 56.67 40.96 4.91 57.87 39.34 5.22 56.12 38.27 4.22 56.58 2 0 7.18-999 ?-999 ?-999 ? CA CA A 237 mPHE^A 113 41.56 4.28 55.80 41.23 4.24 54.86 43.86 4.98 56.45 43.97 5.90 55.63 42.88 3.84 56.23 43.50 2.89 55.20 3 0 8.93-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 114 44.58 4.93 57.57 44.36 4.15 58.16 46.97 5.30 58.04 47.94 5.74 57.44 45.59 5.94 57.86 45.24 6.74 59.12 3 0 8.27-999 ?-999 ?-999 ? CA CA A 237 mALA^A 115 47.04 4.26 58.87 46.18 3.98 59.28 48.17 2.16 59.61 47.13 1.77 60.15 48.32 3.59 59.11 49.15 4.40 60.10 2 0 11.84-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 116 49.23 1.39 59.44 50.02 1.84 59.01 50.63 -0.47 60.17 51.57 -0.19 59.42 49.22 0.00 59.85 48.64 -0.87 58.74 3 0 15.18-999 ?-999 ?-999 ? CA CA A 237 mASP^A 117 50.78 -1.16 61.29 49.94 -1.29 61.82 52.68 -2.53 60.56 51.96 -3.27 59.90 52.08 -1.69 61.69 51.93 -2.56 62.94 2 0 18.52-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 118 53.98 -2.38 60.35 54.44 -1.73 60.95 54.58 -4.63 59.59 54.78 -5.45 58.69 54.64 -3.14 59.30-999.99-999.99-999.99 1 0 19.40-999 ?-999 ?-999 ? CA CA A 238 mSER.A 119 54.32 -4.98 60.84 54.19 -4.21 61.47 52.92 -7.00 60.80 52.79 -8.22 60.73 54.24 -6.38 61.25 54.36 -6.49 62.77 2 0 23.03-999 ?-999 ?-999 ? CA CA A 238 mALA.A 120 51.94 -6.16 60.49 52.17 -5.19 60.59 50.57 -6.72 58.53 51.50 -6.31 57.83 50.63 -6.64 60.05 49.53 -5.72 60.57 2 0 21.49-999 ?-999 ?-999 ? CA CA A 237 mGLN^A 121 49.46 -7.25 58.02 48.78 -7.52 58.71 47.87 -6.92 56.21 47.00 -6.76 57.06 49.27 -7.41 56.59 49.41 -8.89 56.23 2 0 21.57-999 ?-999 ?-999 ? CA CA A 237 mTYR^A 122 47.65 -6.69 54.92 48.44 -6.84 54.32 46.10 -6.70 53.03 47.03 -7.00 52.29 46.35 -6.24 54.46 46.25 -4.70 54.53 3 0 19.70-999 ?-999 ?-999 ? CA CA A 237 mLYS^A 123 44.83 -6.75 52.66 44.17 -6.51 53.37 43.30 -6.24 50.87 42.44 -5.89 51.67 44.46 -7.13 51.31 44.03 -8.60 51.26 2 0 20.90-999 ?-999 ?-999 ? CA CA A 237 mMETA 124 43.30 -5.89 49.59 44.07 -6.24 49.06 41.31 -5.95 48.21 41.76 -6.89 47.56 42.25 -5.05 49.01 42.85 -4.01 48.06 2 0 19.63-999 ?-999 ?-999 ? CA CA A 237 mGLU^A 125 40.02 -5.66 48.26 39.79 -4.88 48.84 37.99 -5.56 46.88 37.33 -4.76 47.55 39.04 -6.44 47.52 38.34 -7.46 48.43 2 0 21.46-999 ?-999 ?-999 ? CA CA A 237 mARG^A 126 37.83 -5.68 45.56 38.45 -6.34 45.13 35.48 -5.57 45.09 35.33 -6.78 44.91 36.83 -4.91 44.85 37.16 -4.88 43.35 2 0 21.94-999 ?-999 ?-999 ? CA CA A 237 mGLN.A 127 34.50 -4.78 45.51 34.75 -3.82 45.63 32.46 -5.59 44.46 32.65 -4.87 43.49 33.17 -5.32 45.78 32.38 -4.33 46.64 2 0 22.52-999 ?-999 ?-999 ? CA CA A 237 mASN.A 128 31.65 -6.64 44.43 31.56 -7.13 45.30 29.85 -6.05 42.79 28.70 -6.43 42.61 30.94 -7.02 43.22 30.35 -8.43 43.37 2 0 26.00-999 ?-999 ?-999 ? CA CA A 237 mILE.A 129 30.23 -4.78 42.63 31.20 -4.62 42.83 28.06 -3.61 43.07 27.81 -4.46 43.93 29.32 -3.72 42.21 28.91 -3.92 40.72 3 0 25.01-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 130 27.28 -2.57 42.84 27.59 -1.95 42.12 25.10 -3.54 43.47 24.78 -4.21 44.46 26.06 -2.37 43.60-999.99-999.99-999.99 1 0 24.93-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 138 37.85 3.70 38.80 38.37 3.53 37.96 36.99 2.71 40.88 37.95 2.28 41.51 37.11 3.95 40.02-999.99-999.99-999.99 1 0 20.37-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 139 35.79 2.13 40.91 35.08 2.59 40.36 35.49 1.17 43.19 36.00 2.17 43.69 35.56 0.93 41.69-999.99-999.99-999.99 1 0 20.61-999 ?-999 ?-999 ? CA CA A 237 mLEU.A 140 34.85 0.25 43.89 34.48 -0.50 43.34 35.52 -0.78 45.98 35.25 -1.96 45.75 34.70 0.34 45.34 33.22 0.18 45.72 3 0 18.35-999 ?-999 ?-999 ? CA CA A 237 mPHE^A 141 36.53 -0.41 46.76 36.64 0.58 46.88 37.30 -1.43 48.92 37.15 -0.39 49.56 37.38 -1.41 47.40 38.84 -1.20 46.99 3 0 17.59-999 ?-999 ?-999 ? CA CA A 237 mVAL^A 142 37.40 -2.63 49.48 37.49 -3.38 48.83 38.70 -3.43 51.35 39.17 -4.38 50.72 37.38 -2.80 50.93 36.22 -3.72 51.38 3 0 16.79-999 ?-999 ?-999 ? CA CA A 237 mMETA 143 39.29 -2.89 52.41 38.79 -2.12 52.81 40.31 -4.27 54.14 39.48 -3.96 55.00 40.56 -3.38 52.94 41.44 -2.20 53.37 2 0 16.33-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 144 41.01 -5.40 54.21 41.63 -5.55 53.43 42.26 -6.55 55.93 43.22 -6.82 55.21 40.88 -6.31 55.34 40.26 -7.66 54.91 2 0 18.56-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 145 42.36 -6.44 57.25 41.49 -6.23 57.71 43.88 -8.06 58.38 42.97 -8.89 58.40 43.62 -6.62 57.96 43.68 -5.76 59.24 2 0 18.94-999 ?-999 ?-999 ? CA CA A 237 mGLU^A 146 45.13 -8.32 58.74 45.74 -7.54 58.67 46.85 -9.43 59.97 47.57 -8.46 59.74 45.56 -9.64 59.20 45.81 -10.56 58.00 2 0 22.31-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 147 47.15 -10.34 60.90 46.47 -11.07 61.01 48.28 -9.49 62.97 47.20 -9.12 63.43 48.38 -10.24 61.66-999.99-999.99-999.99 1 0 23.94-999 ?-999 ?-999 ? CA CA A 237 mLEU.A 148 49.44 -9.27 63.59 50.24 -9.63 63.10 50.00 -7.14 64.63 50.78 -6.87 63.71 49.52 -8.57 64.86 50.49 -9.28 65.80 3 0 23.50-999 ?-999 ?-999 ? CA CA A 237 mGLY^A 149 49.54 -6.22 65.47 48.92 -6.56 66.18 48.80 -3.88 65.57 47.74 -4.27 66.06 49.94 -4.84 65.33-999.99-999.99-999.99 1 0 20.68-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 150 49.02 -2.63 65.22 49.92 -2.45 64.83 47.54 -1.05 64.06 48.36 -0.82 63.17 47.99 -1.62 65.39 48.49 -0.44 66.24 2 0 17.19-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 151 46.24 -0.83 63.93 45.70 -1.10 64.72 45.13 1.13 63.14 44.49 1.26 64.18 45.65 -0.25 62.73 44.48 -1.09 62.22 3 0 14.10-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 152 45.42 2.14 62.34 46.01 1.91 61.56 43.92 3.80 61.50 44.28 3.79 60.32 44.91 3.48 62.62 46.03 4.53 62.62 3 0 10.62-999 ?-999 ?-999 ? CA CA A 237 mALA^A 153 42.66 4.05 61.87 42.50 3.98 62.85 41.25 5.84 61.14 41.40 6.35 62.25 41.62 4.38 60.90 40.40 3.49 61.10 2 0 8.10-999 ?-999 ?-999 ? CA CA A 237 mASN^A 154 40.78 6.52 60.10 40.71 5.99 59.25 39.02 8.18 59.67 38.59 7.49 58.76 40.43 7.94 60.22 41.43 8.78 59.44 2 0 -4.38-999 ?-999 ?-999 ? CA CA A 237s mSER.A 155 38.33 9.18 60.22 38.81 9.67 60.94 36.84 10.89 59.21 37.67 11.75 59.46 36.98 9.49 59.77 36.01 9.40 60.94 2 0 -4.05-999 ?-999 ?-999 ? CA CA A 237s mPHE.A 156 35.78 11.09 58.44 35.25 10.27 58.23 34.26 12.68 58.93 33.22 12.02 58.87 35.43 12.42 57.96 34.91 12.39 56.53 3 0 4.59-999 ?-999 ?-999 ? CA CA A 237 mGLY.A 157 34.44 13.64 59.83 35.30 14.13 59.77 33.78 13.18 62.09 34.92 12.74 62.25 33.40 13.91 60.81-999.99-999.99-999.99 1 0 7.20-999 ?-999 ?-999 ? CA CA A 237 mSER.A 158 32.82 13.05 63.00 31.94 13.45 62.73 32.72 10.90 64.22 31.87 10.48 63.44 33.04 12.39 64.29 32.21 13.05 65.38 2 0 9.00-999 ?-999 ?-999 ? CA CA A 237 mILE^A 159 33.39 10.11 65.07 34.02 10.61 65.66 32.30 8.15 66.21 32.36 8.60 67.36 33.21 8.66 65.11 34.57 7.94 65.28 3 0 9.98-999 ?-999 ?-999 ? CA CA A 237 mLYS^A 160 31.45 7.18 65.86 31.50 6.93 64.89 30.78 5.05 66.70 30.87 4.50 65.61 30.55 6.55 66.81 29.09 6.87 66.47 2 0 13.64-999 ?-999 ?-999 ? CA CA A 237 mLYS^A 161 30.91 4.39 67.85 30.84 4.96 68.67 29.82 2.25 68.17 29.14 2.55 69.15 31.13 2.95 67.88 32.16 2.61 68.96 2 0 15.68-999 ?-999 ?-999 ? CA CA A 237 mILE^A 162 29.46 1.31 67.30 30.11 1.17 66.55 28.57 -0.92 67.61 29.43 -1.44 66.90 28.22 0.55 67.44 27.31 0.71 66.20 3 0 18.63-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 163 27.91 -1.59 68.54 27.24 -1.05 69.05 26.96 -3.85 68.42 25.85 -3.60 68.91 28.17 -3.00 68.79 28.52 -3.25 70.27 2 0 21.62-999 ?-999 ?-999 ? CA CA A 237 mLEU^A 164 27.17 -4.82 67.54 28.10 -4.87 67.19 26.28 -7.00 67.96 27.40 -7.50 68.09 26.10 -5.73 67.14 26.18 -6.06 65.65 3 0 24.05-999 ?-999 ?-999 ? CA CA A 237 mASP^A 165 25.19 -7.52 68.51 24.34 -7.02 68.32 24.55 -9.91 68.69 23.97 -10.75 69.38 25.26 -8.73 69.33 24.67 -8.45 70.71 2 0 27.56-999 ?-999 ?-999 ? CA CA A 237 mGLY^A 166 24.60 -9.99 67.36 25.10 -9.25 66.91 22.90 -10.66 65.67 22.54 -11.42 64.78 23.97 -11.09 66.66-999.99-999.99-999.99 1 0 29.19-999 ?-999 ?-999 ? CA CA A 237 mGLY^A 167 22.41 -9.44 65.84 22.80 -8.92 66.60 21.88 -8.37 63.65 23.00 -8.67 63.22 21.37 -8.93 64.96-999.99-999.99-999.99 1 0 28.68-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 168 21.07 -7.55 63.01 20.20 -7.38 63.47 21.23 -5.44 61.74 20.43 -4.91 62.50 21.44 -6.95 61.74 20.63 -7.57 60.58 2 0 26.65-999 ?-999 ?-999 ? CA CA A 237 mMETA 169 21.95 -4.76 60.86 22.56 -5.31 60.30 22.35 -2.86 59.40 23.36 -3.36 58.92 21.84 -3.31 60.76 22.66 -2.65 61.87 2 0 23.79-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 170 21.64 -1.93 58.79 20.83 -1.62 59.30 22.31 0.07 57.57 21.50 0.85 58.07 22.01 -1.42 57.47 20.89 -1.67 56.45 2 0 22.40-999 ?-999 ?-999 ? CA CA A 237 mILE^A 171 23.48 0.45 57.08 24.02 -0.29 56.68 24.49 2.33 55.81 25.12 1.57 55.07 23.94 1.84 57.14 25.08 1.97 58.18 3 0 18.99-999 ?-999 ?-999 ? CA CA A 237 mASP^A 172 24.23 3.60 55.51 23.66 4.06 56.19 26.25 3.98 54.34 26.92 4.33 55.31 24.74 4.25 54.31 24.44 5.75 54.42 2 0 -17.57-999 ?-999 ?-999 ? CA CA A 237s mASN.A 173 26.79 3.34 53.31 26.16 3.12 52.56 29.14 4.20 53.39 30.29 4.07 53.81 28.21 3.00 53.33 28.57 2.13 52.12 2 0 15.66-999 ?-999 ?-999 ? CA CA A 237 mALA.A 174 28.65 5.36 52.97 27.71 5.32 52.65 29.76 7.00 54.43 30.65 7.81 54.68 29.46 6.58 52.99 28.72 7.70 52.27 2 0 13.03-999 ?-999 ?-999 ? CA CA A 237 mHIS.A 175 29.01 6.44 55.37 28.32 5.80 55.02 29.88 5.61 57.55 30.06 5.68 58.77 29.19 6.73 56.80 27.83 7.02 57.45 3 0 12.09-999 ?-999 ?-999 ? CA CA A 237 mVAL^A 176 30.29 4.57 56.83 30.11 4.63 55.85 32.47 3.58 57.38 33.05 3.69 56.31 30.96 3.43 57.46 30.52 2.11 56.80 3 0 12.43-999 ?-999 ?-999 ? CA CA A 237 mVAL^A 177 33.12 3.59 58.54 32.53 3.49 59.35 35.28 2.37 58.54 36.06 2.10 57.63 34.57 3.73 58.60 35.01 4.45 59.90 3 0 9.83-999 ?-999 ?-999 ? CA CA A 237 mALA^A 178 35.00 1.53 59.53 34.34 1.88 60.20 34.74 -0.69 60.46 33.91 -0.21 61.24 35.63 0.22 59.63 37.00 0.36 60.29 2 0 12.55-999 ?-999 ?-999 ? CA CA A 237 mTRP^A 179 34.89 -2.00 60.31 35.59 -2.27 59.65 34.75 -4.26 61.28 35.68 -4.61 60.55 34.06 -2.92 61.07 32.70 -3.09 60.38 3 0 16.19-999 ?-999 ?-999 ? CA CA A 237 mSER^A 180 34.30 -5.01 62.28 33.54 -4.59 62.78 34.85 -7.27 61.41 33.83 -7.40 60.73 34.88 -6.31 62.59 34.14 -6.93 63.78 2 0 19.38-999 ?-999 ?-999 ? CA CA A 237 mARG.A 181 35.96 -7.95 61.18 36.71 -7.75 61.82 35.13 -10.08 60.33 34.64 -10.72 59.40 36.05 -8.89 60.08 37.49 -9.39 59.93 2 0 21.26-999 ?-999 ?-999 ? CA CA A 237 mGLU.A 182 34.88 -10.34 61.61 35.34 -9.72 62.24 32.55 -11.25 61.67 31.77 -12.21 61.63 34.03 -11.43 62.05 34.18 -11.58 63.57 2 0 24.38-999 ?-999 ?-999 ? CA CA A 237 mLEU.A 183 32.16 -10.01 61.36 32.88 -9.32 61.42 30.50 -10.10 59.52 31.41 -10.19 58.70 30.78 -9.72 60.97 30.49 -8.21 61.13 3 0 23.65-999 ?-999 ?-999 ? CA CA A 237 mASP^A 184 29.23 -10.34 59.21 28.59 -10.29 59.98 28.42 -9.30 57.27 27.66 -8.56 57.90 28.83 -10.65 57.85 27.65 -11.61 57.83 2 0 25.20-999 ?-999 ?-999 ? CA CA A 237 mTYR^A 185 28.92 -8.96 56.09 29.53 -9.63 55.67 28.26 -7.80 54.02 28.70 -8.74 53.35 28.57 -7.68 55.50 29.71 -6.68 55.70 3 0 22.89-999 ?-999 ?-999 ? CA CA A 237 mASP^A 186 27.51 -6.83 53.51 27.23 -6.14 54.17 26.83 -5.38 51.67 25.86 -4.78 52.13 27.13 -6.81 52.11 25.90 -7.68 51.88 2 0 23.61-999 ?-999 ?-999 ? CA CA A 237 mILE^A 187 27.67 -4.85 50.79 28.43 -5.45 50.53 26.65 -3.65 48.99 27.02 -4.39 48.08 27.48 -3.50 50.26 28.83 -2.84 49.93 3 0 21.52-999 ?-999 ?-999 ? CA CA A 237 mHIS^A 188 25.51 -2.96 48.94 25.34 -2.38 49.74 23.74 -1.84 47.65 23.66 -1.01 48.56 24.62 -3.07 47.79 23.74 -4.30 47.97 3 0 24.00-999 ?-999 ?-999 ? CA CA A 237 mLEU.A 189 23.06 -1.73 46.51 23.22 -2.47 45.86 20.76 -1.06 46.67 20.38 -2.21 46.44 22.16 -0.61 46.27 22.19 -0.23 44.78 3 0 25.00-999 ?-999 ?-999 ? CA CA A 237 mGLU.A 190 19.99 -0.17 47.28 20.41 0.73 47.41 17.56 -0.39 46.66 16.47 -0.93 46.82 18.64 -0.50 47.73 18.24 0.36 48.93 2 0 26.95-999 ?-999 ?-999 ? CA CA A 237 mASN.A 191 17.84 0.32 45.58 18.76 0.72 45.56 17.44 0.96 43.19 18.66 1.10 43.06 16.85 0.49 44.52 15.77 1.47 44.97 2 0 29.35-999 ?-999 ?-999 ? CA CA A 237 mGLY~A 192 16.57 1.21 42.23 15.61 1.06 42.48 17.79 2.95 40.94 17.72 3.71 41.91 17.00 1.65 40.92-999.99-999.99-999.99 1 0 30.71-999 ?-999 ?-999 ? CA CA A 237 mPHE~A 193 18.53 3.20 39.87 18.48 2.50 39.16 18.45 5.65 39.81 18.76 6.63 40.48 19.34 4.41 39.76 20.13 4.39 38.44 3 0 28.89-999 ?-999 ?-999 ? CA CA A 237 mMETA 194 17.33 5.59 39.09 17.20 4.74 38.59 15.83 6.98 40.44 15.60 8.13 40.82 16.39 6.71 39.05 15.24 6.40 38.08 2 0 31.03-999 ?-999 ?-999 ? CA CA A 237 mGLN~A 195 15.62 5.91 41.20 15.85 5.04 40.77 16.16 6.62 43.47 15.85 7.31 44.44 15.09 6.02 42.56 14.68 4.64 43.08 2 0 30.15-999 ?-999 ?-999 ? CA CA A 237 mSER~A 196 17.42 6.34 43.15 17.52 5.76 42.34 18.75 8.34 43.66 19.25 9.07 44.52 18.55 6.85 43.92 19.83 6.09 43.56 2 0 26.42-999 ?-999 ?-999 ? CA CA A 237 mILE~A 197 18.37 8.78 42.47 17.99 8.08 41.87 17.61 11.03 43.00 17.99 12.14 43.40 18.50 10.18 42.10 18.07 10.42 40.63 3 0 27.09-999 ?-999 ?-999 ? CA CA A 237 mGLY~A 198 16.44 10.50 43.33 16.26 9.59 42.95 15.90 11.22 45.65 15.77 12.24 46.32 15.51 11.22 44.18-999.99-999.99-999.99 1 0 28.36-999 ?-999 ?-999 ? CA CA A 237 mTHR~A 199 16.38 10.09 46.14 16.45 9.34 45.48 18.15 10.53 47.84 18.41 10.99 48.95 16.77 9.97 47.54 16.76 8.50 48.01 2 0 25.74-999 ?-999 ?-999 ? CA CA A 237 mGLY~A 200 19.03 10.52 46.85 18.70 10.14 45.98 21.15 10.04 47.93 22.15 10.40 48.55 20.37 11.02 47.06-999.99-999.99-999.99 1 0 22.72-999 ?-999 ?-999 ? CA CA A 237 mGLU.A 201 20.67 8.80 47.99 19.84 8.66 47.45 22.10 6.80 47.90 21.59 6.29 46.90 21.32 7.76 48.78 20.29 6.97 49.59 2 0 -21.45-999 ?-999 ?-999 ? CA CA A 237s mGLY.A 202 23.35 6.54 48.28 23.64 7.03 49.11 24.09 4.23 48.15 23.16 3.95 48.90 24.19 5.62 47.55-999.99-999.99-999.99 1 0 20.23-999 ?-999 ?-999 ? CA CA A 237 mVAL.A 203 25.04 3.36 47.82 25.75 3.73 47.21 25.05 1.95 49.85 25.63 2.81 50.51 25.03 2.00 48.33 26.25 1.18 47.82 3 0 20.64-999 ?-999 ?-999 ? CA CA A 237 mVAL^A 204 24.39 0.94 50.40 23.94 0.33 49.74 25.13 -0.49 52.19 25.43 -1.31 51.31 24.34 0.76 51.84 22.89 0.59 52.35 3 0 20.35-999 ?-999 ?-999 ? CA CA A 237 mASN^A 205 25.48 -0.63 53.46 25.19 0.13 54.05 25.33 -2.47 54.97 24.95 -1.85 55.96 26.22 -1.78 53.93 27.54 -1.34 54.58 2 0 19.96-999 ?-999 ?-999 ? CA CA A 237 mTHR^A 206 24.98 -3.72 54.71 25.32 -4.09 53.85 25.04 -5.42 56.44 25.72 -6.28 55.86 24.15 -4.47 55.65 23.05 -5.28 54.93 2 0 22.97-999 ?-999 ?-999 ? CA CA A 237 mPHE^A 207 25.06 -5.25 57.76 24.46 -4.51 58.07 25.02 -7.07 59.42 23.88 -6.78 59.80 25.86 -6.06 58.67 26.56 -5.16 59.69 3 0 22.87-999 ?-999 ?-999 ? CA CA A 237 mARG^A 208 25.58 -8.25 59.66 26.50 -8.34 59.29 25.89 -10.07 61.25 26.96 -10.43 60.78 24.89 -9.30 60.40 24.20 -10.27 59.43 2 0 26.12-999 ?-999 ?-999 ? CA CA A 237 mGLY^A 209 25.54 -10.31 62.51 24.65 -9.95 62.79 26.90 -10.33 64.64 26.20 -9.47 65.16 26.43 -11.06 63.39-999.99-999.99-999.99 1 0 27.13-999 ?-999 ?-999 ? CA CA A 237 mHIS^A 210 28.08 -10.70 65.11 28.53 -11.42 64.58 29.94 -9.33 65.94 30.80 -9.84 65.22 28.67 -10.10 66.30 29.02 -11.17 67.33 3 0 25.95-999 ?-999 ?-999 ? CA CA A 237 mGLY^A 211 30.05 -8.11 66.45 29.29 -7.81 67.02 30.97 -5.82 66.28 29.85 -5.40 66.60 31.23 -7.31 66.16-999.99-999.99-999.99 1 0 22.47-999 ?-999 ?-999 ? CA CA A 237 mGLU^A 212 32.00 -5.01 66.04 32.85 -5.48 65.79 31.80 -2.90 64.75 32.39 -3.38 63.79 31.85 -3.56 66.12 33.01 -2.95 66.92 2 0 19.07-999 ?-999 ?-999 ? CA CA A 237 mILE^A 213 31.06 -1.80 64.68 30.62 -1.55 65.54 31.27 0.40 63.83 30.67 0.96 64.74 30.93 -1.03 63.45 29.48 -1.06 62.92 3 0 16.56-999 ?-999 ?-999 ? CA CA A 237 mTYR^A 214 32.24 0.99 63.14 32.68 0.42 62.45 32.05 3.23 62.31 32.36 3.03 61.13 32.61 2.38 63.42 34.14 2.53 63.48 3 0 13.01-999 ?-999 ?-999 ? CA CA A 237 mILE^A 215 31.19 4.17 62.67 30.98 4.21 63.64 31.12 6.46 61.87 31.61 6.79 62.95 30.62 5.04 61.66 29.08 5.04 61.70 3 0 12.03-999 ?-999 ?-999 ? CA CA A 237 mGLN^A 216 31.00 7.28 60.84 30.60 6.86 60.02 30.20 9.53 60.67 29.27 9.11 59.99 31.44 8.67 60.91 32.53 8.94 59.86 2 0 9.43-999 ?-999 ?-999 ? CA CA A 237 mSER.A 217 30.20 10.74 61.22 31.05 10.99 61.69 28.93 12.51 59.87 28.03 13.34 59.79 29.04 11.62 61.11 28.92 12.48 62.36 2 0 11.22-999 ?-999 ?-999 ? CA CA A 237 mLEU.A 218 29.84 12.35 58.91 30.54 11.67 59.11 29.95 12.23 56.46 30.57 11.16 56.53 29.78 13.13 57.68 30.83 14.24 57.67 3 0 10.28-999 ?-999 ?-999 ? CA CA A 237 mASN~A 219 29.40 12.68 55.34 28.96 13.57 55.46 30.26 12.79 53.09 29.85 13.87 52.69 29.43 11.96 54.07 27.99 11.83 53.56 2 0 11.43-999 ?-999 ?-999 ? CA CA A 237 mLEU~A 220 31.43 12.28 52.69 31.64 11.38 53.07 31.65 13.30 50.44 31.81 14.39 49.89 32.31 13.01 51.78 33.61 12.23 51.57 3 0 10.26-999 ?-999 ?-999 ? CA CA A 237 mGLU~A 221 30.92 12.33 49.91 30.86 11.49 50.45 29.20 13.61 48.72 29.08 14.45 47.82 30.25 12.52 48.63 29.61 11.22 48.15 2 0 13.88-999 ?-999 ?-999 ? CA CA A 237 mGLN~A 222 28.43 13.61 49.81 28.63 12.87 50.45 28.03 15.99 50.17 27.50 16.98 49.66 27.40 14.61 50.01 26.56 14.30 51.25 2 0 15.41-999 ?-999 ?-999 ? CA CA A 237 mPHE~A 223 29.15 16.06 50.89 29.47 15.19 51.27 30.31 17.86 49.73 30.13 19.05 49.41 29.81 17.34 51.08 30.98 17.23 52.06 3 0 13.70-999 ?-999 ?-999 ? CA CA A 237 mALA~A 224 30.92 16.99 48.94 31.01 16.07 49.33 30.26 17.93 46.80 30.43 18.86 46.01 31.43 17.38 47.63 32.06 16.18 46.93 2 0 14.88-999 ?-999 ?-999 ? CA CA A 237 mGLY~A 225 29.08 17.34 46.99 29.08 16.60 47.66 27.51 19.22 46.56 27.01 19.92 45.67 27.91 17.78 46.26-999.99-999.99-999.99 1 0 18.16-999 ?-999 ?-999 ? CA CA A 237 mTHR~A 226 27.72 19.66 47.79 28.13 18.99 48.41 28.35 22.03 47.59 28.05 23.22 47.49 27.37 21.02 48.18 27.36 21.21 49.72 2 0 18.66-999 ?-999 ?-999 ? CA CA A 237 mLEU~A 227 29.52 21.56 47.20 29.64 20.57 47.33 30.40 22.61 45.13 30.87 23.60 44.57 30.55 22.43 46.64 31.94 21.88 46.97 3 0 18.44-999 ?-999 ?-999 ? CA CA A 237 mLYS~A 228 29.75 21.64 44.49 29.41 20.92 45.09 29.04 22.96 42.43 29.59 23.43 41.44 29.56 21.66 43.04 28.63 20.51 42.62 2 0 21.04-999 ?-999 ?-999 ? CA CA A 237 mARG~A 229 28.00 23.53 43.02 27.65 23.06 43.82 28.44 25.91 42.39 28.35 26.74 41.49 27.43 24.77 42.49 26.24 25.22 43.33 2 0 24.06-999 ?-999 ?-999 ? CA CA A 237 mTYR~A 230 29.40 25.94 43.31 29.36 25.20 43.98 31.62 26.63 42.47 32.57 27.40 42.38 30.41 26.99 43.32 30.85 27.29 44.75 3 0 23.43-999 ?-999 ?-999 ? CA CA A 237 mLEU~A 231 31.58 25.45 41.86 30.75 24.92 42.02 32.18 24.75 39.60 32.26 23.61 39.10 32.68 25.00 41.02 33.29 23.72 41.60 3 0 23.02-999 ?-999 ?-999 ? CA CA A 237